potassium trifluoro-[3-(3-nitroanilino)-3-oxopropyl]boranuide

C9H9BF3KN2O3 — CID 171150748

IUPACpotassium trifluoro-[3-(3-nitroanilino)-3-oxopropyl]boranuide
SMILESO=C(CC[B-](F)(F)F)Nc1cccc([N+](=O)[O-])c1.[K+]
InChIInChI=1S/C9H9BF3N2O3.K/c11-10(12,13)5-4-9(16)14-7-2-1-3-8(6-7)15(17)18;/h1-3,6H,4-5H2,(H,14,16);/q-1;+1
InChIKeyKMLYLOGVVMNSRQ-UHFFFAOYSA-N
MW300.09 g/mol
LogP-0.23
Rot. Bonds5

About potassium trifluoro-[3-(3-nitroanilino)-3-oxopropyl]boranuide

potassium trifluoro-[3-(3-nitroanilino)-3-oxopropyl]boranuide (PubChem CID 171150748) has the molecular formula C9H9BF3KN2O3 and a molecular weight of 300.09 g/mol. Its IUPAC name is potassium trifluoro-[3-(3-nitroanilino)-3-oxopropyl]boranuide.

Molecular Properties

Compound Namepotassium trifluoro-[3-(3-nitroanilino)-3-oxopropyl]boranuide
PubChem CID171150748
Molecular FormulaC9H9BF3KN2O3
Molecular Weight300.09 g/mol
Exact Mass300.03
IUPAC Namepotassium trifluoro-[3-(3-nitroanilino)-3-oxopropyl]boranuide
SMILESO=C(CC[B-](F)(F)F)Nc1cccc([N+](=O)[O-])c1.[K+]
InChIInChI=1S/C9H9BF3N2O3.K/c11-10(12,13)5-4-9(16)14-7-2-1-3-8(6-7)15(17)18;/h1-3,6H,4-5H2,(H,14,16);/q-1;+1
InChIKeyKMLYLOGVVMNSRQ-UHFFFAOYSA-N
XLogP-0.23
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.09
LogP ≤ 5-0.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-iodo-N-(3-nitrophenyl)acetamide
CID 12611682
3-(methylamino)-N-(3-nitrophenyl)propanamide
CID 60716317
4-(4-fluorophenyl)-N-(3-nitrophenyl)-4-oxobutanamide
CID 9411044
N-(3-nitrophenyl)-3-(propan-2-ylamino)propanamide
CID 60716474
4-(methylamino)-N-(3-nitrophenyl)butanamide;hydrochloride
CID 119670737
3-methyl-N-(3-nitrophenyl)butanamide
CID 4312967
3-(3-aminophenyl)-N-(3-nitrophenyl)propanamide
CID 115341147
3-(2,3-dichlorophenyl)-N-(3-nitrophenyl)propanamide
CID 38925954
3-(2-methylpropoxy)-N-(3-nitrophenyl)propanamide
CID 38966621
2-ethyl-5-(3-nitroanilino)-5-oxopentanoic acid
CID 3821512
1-(3-nitrophenyl)-3-(trifluoromethyl)urea
CID 108865882
ethane;N-(3-nitrophenyl)acetamide
CID 90876834

Frequently Asked Questions

What is the IUPAC name of potassium trifluoro-[3-(3-nitroanilino)-3-oxopropyl]boranuide?
The IUPAC name of potassium trifluoro-[3-(3-nitroanilino)-3-oxopropyl]boranuide (CID 171150748) is potassium trifluoro-[3-(3-nitroanilino)-3-oxopropyl]boranuide.
What is the SMILES notation for potassium trifluoro-[3-(3-nitroanilino)-3-oxopropyl]boranuide?
The canonical SMILES for potassium trifluoro-[3-(3-nitroanilino)-3-oxopropyl]boranuide is O=C(CC[B-](F)(F)F)Nc1cccc([N+](=O)[O-])c1.[K+].
What is the InChIKey of potassium trifluoro-[3-(3-nitroanilino)-3-oxopropyl]boranuide?
The InChIKey is KMLYLOGVVMNSRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BF3N2O3.K/c11-10(12,13)5-4-9(16)14-7-2-1-3-8(6-7)15(17)18;/h1-3,6H,4-5H2,(H,14,16);/q-1;+1.
What are the key properties of potassium trifluoro-[3-(3-nitroanilino)-3-oxopropyl]boranuide?
potassium trifluoro-[3-(3-nitroanilino)-3-oxopropyl]boranuide has a molecular weight of 300.09 g/mol, XLogP of -0.23, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for potassium trifluoro-[3-(3-nitroanilino)-3-oxopropyl]boranuide is sourced from PubChem (CID 171150748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).